3-[15-(3-isocyanophenyl)-3-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]benzonitrile

C44H22N2 — CID 156680894

About 3-[15-(3-isocyanophenyl)-3-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]benzonitrile

3-[15-(3-isocyanophenyl)-3-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]benzonitrile (PubChem CID 156680894) has the molecular formula C44H22N2 and a molecular weight of 578.67 g/mol. Its IUPAC name is 3-[15-(3-isocyanophenyl)-3-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[15-(3-isocyanophenyl)-3-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]benzonitrile
• PubChem CID: 156680894
• Molecular Formula: C44H22N2
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.18
• IUPAC Name: 3-[15-(3-isocyanophenyl)-3-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2c3cc4c5ccccc5c5cccc(c3c(-c3cccc(C#N)c3)c3c6cccc7cccc(c23)c76)c54)c1
• InChI: InChI=1S/C44H22N2/c1-46-29-14-5-13-28(22-29)39-37-23-36-31-16-3-2-15-30(31)32-17-8-20-35(41(32)36)42(37)40(27-12-4-9-25(21-27)24-45)44-34-19-7-11-26-10-6-18-33(38(26)34)43(39)44/h2-23H
• InChIKey: LPBZNKYJKGQEDP-UHFFFAOYSA-N
• XLogP: 12.39
• TPSA: 28.15 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[15-(3-isocyanophenyl)-3-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]benzonitrile?

The IUPAC name of 3-[15-(3-isocyanophenyl)-3-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]benzonitrile (CID 156680894) is 3-[15-(3-isocyanophenyl)-3-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]benzonitrile.

What is the SMILES notation for 3-[15-(3-isocyanophenyl)-3-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]benzonitrile?

The canonical SMILES for 3-[15-(3-isocyanophenyl)-3-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]benzonitrile is [C-]#[N+]c1cccc(-c2c3cc4c5ccccc5c5cccc(c3c(-c3cccc(C#N)c3)c3c6cccc7cccc(c23)c76)c54)c1.

What is the InChIKey of 3-[15-(3-isocyanophenyl)-3-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]benzonitrile?

The InChIKey is LPBZNKYJKGQEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H22N2/c1-46-29-14-5-13-28(22-29)39-37-23-36-31-16-3-2-15-30(31)32-17-8-20-35(41(32)36)42(37)40(27-12-4-9-25(21-27)24-45)44-34-19-7-11-26-10-6-18-33(38(26)34)43(39)44/h2-23H.

What are the key properties of 3-[15-(3-isocyanophenyl)-3-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]benzonitrile?

3-[15-(3-isocyanophenyl)-3-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]benzonitrile has a molecular weight of 578.67 g/mol, XLogP of 12.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[15-(3-isocyanophenyl)-3-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9(30),10,12,14,17,19,21,23,25(29),26-pentadecaenyl]benzonitrile is sourced from PubChem (CID 156680894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).